463 lines
22 KiB
Plaintext
463 lines
22 KiB
Plaintext
Date: 12/03/2021 18:54:25
|
|
===============
|
|
Quantum Package
|
|
===============
|
|
|
|
Git Commit: Fix space in size for EZFIO.cfg
|
|
Git Date : Fri Oct 16 14:24:01 2020 +0200
|
|
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
|
|
EZFIO Dir : CBD_D4h_CASPT2
|
|
|
|
|
|
Task server running : tcp://172.28.1.62:41279
|
|
.. >>>>> [ IO READ: n_states ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.017745 s ] [ CPU TIME: 0.031808 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: read_wf ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.032121 s ] [ CPU TIME: 0.032378 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017441 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.042347 s ] [ CPU TIME: 0.033408 s ] <<<<< ..
|
|
|
|
* mo_num 276
|
|
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.017643 GB ] [ VIRT MEM : 0.201981 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.051783 s ] [ CPU TIME: 0.034433 s ] <<<<< ..
|
|
|
|
Read mo_occ
|
|
.. >>>>> [ IO READ: mo_class ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.170273 s ] [ CPU TIME: 2.912326 s ] <<<<< ..
|
|
|
|
* Number of virtual MOs 0
|
|
Virtual MOs:
|
|
|
|
.. >>>>> [ IO READ: ao_num ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 0.019493 GB ] [ VIRT MEM : 4.925480 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 0.199988 s ] [ CPU TIME: 4.677467 s ] <<<<< ..
|
|
|
|
Read mo_coef
|
|
* mo_label Canonical
|
|
* Number of determinants 16701832
|
|
* Dimension of the psi arrays 16701832
|
|
* N_int 5
|
|
Read psi_det
|
|
* Number of unique beta determinants 1629263
|
|
* Number of unique alpha determinants 1629263
|
|
Read psi_coef 16701832 1
|
|
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 7.343430 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 561.532499 s ] [ CPU TIME: 18051.459439 s ] <<<<< ..
|
|
|
|
* Number of active MOs 272
|
|
* Number of core MOs 4
|
|
* Number of inactive MOs 0
|
|
Core MOs:
|
|
1 2 3 4
|
|
Active MOs:
|
|
5 6 7 8 9 10
|
|
11 12 13 14 15 16
|
|
17 18 19 20 21 22
|
|
23 24 25 26 27 28
|
|
29 30 31 32 33 34
|
|
35 36 37 38 39 40
|
|
41 42 43 44 45 46
|
|
47 48 49 50 51 52
|
|
53 54 55 56 57 58
|
|
59 60 61 62 63 64
|
|
65 66 67 68 69 70
|
|
71 72 73 74 75 76
|
|
77 78 79 80 81 82
|
|
83 84 85 86 87 88
|
|
89 90 91 92 93 94
|
|
95 96 97 98 99 100
|
|
101 102 103 104 105 106
|
|
107 108 109 110 111 112
|
|
113 114 115 116 117 118
|
|
119 120 121 122 123 124
|
|
125 126 127 128 129 130
|
|
131 132 133 134 135 136
|
|
137 138 139 140 141 142
|
|
143 144 145 146 147 148
|
|
149 150 151 152 153 154
|
|
155 156 157 158 159 160
|
|
161 162 163 164 165 166
|
|
167 168 169 170 171 172
|
|
173 174 175 176 177 178
|
|
179 180 181 182 183 184
|
|
185 186 187 188 189 190
|
|
191 192 193 194 195 196
|
|
197 198 199 200 201 202
|
|
203 204 205 206 207 208
|
|
209 210 211 212 213 214
|
|
215 216 217 218 219 220
|
|
221 222 223 224 225 226
|
|
227 228 229 230 231 232
|
|
233 234 235 236 237 238
|
|
239 240 241 242 243 244
|
|
245 246 247 248 249 250
|
|
251 252 253 254 255 256
|
|
257 258 259 260 261 262
|
|
263 264 265 266 267 268
|
|
269 270 271 272 273 274
|
|
275 276
|
|
Core, Inactive and Active MOs:
|
|
1 2 3 4 5 6
|
|
7 8 9 10 11 12
|
|
13 14 15 16 17 18
|
|
19 20 21 22 23 24
|
|
25 26 27 28 29 30
|
|
31 32 33 34 35 36
|
|
37 38 39 40 41 42
|
|
43 44 45 46 47 48
|
|
49 50 51 52 53 54
|
|
55 56 57 58 59 60
|
|
61 62 63 64 65 66
|
|
67 68 69 70 71 72
|
|
73 74 75 76 77 78
|
|
79 80 81 82 83 84
|
|
85 86 87 88 89 90
|
|
91 92 93 94 95 96
|
|
97 98 99 100 101 102
|
|
103 104 105 106 107 108
|
|
109 110 111 112 113 114
|
|
115 116 117 118 119 120
|
|
121 122 123 124 125 126
|
|
127 128 129 130 131 132
|
|
133 134 135 136 137 138
|
|
139 140 141 142 143 144
|
|
145 146 147 148 149 150
|
|
151 152 153 154 155 156
|
|
157 158 159 160 161 162
|
|
163 164 165 166 167 168
|
|
169 170 171 172 173 174
|
|
175 176 177 178 179 180
|
|
181 182 183 184 185 186
|
|
187 188 189 190 191 192
|
|
193 194 195 196 197 198
|
|
199 200 201 202 203 204
|
|
205 206 207 208 209 210
|
|
211 212 213 214 215 216
|
|
217 218 219 220 221 222
|
|
223 224 225 226 227 228
|
|
229 230 231 232 233 234
|
|
235 236 237 238 239 240
|
|
241 242 243 244 245 246
|
|
247 248 249 250 251 252
|
|
253 254 255 256 257 258
|
|
259 260 261 262 263 264
|
|
265 266 267 268 269 270
|
|
271 272 273 274 275 276
|
|
|
|
.. >>>>> [ RES MEM : 7.344055 GB ] [ VIRT MEM : 12.333160 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 561.551843 s ] [ CPU TIME: 18052.831349 s ] <<<<< ..
|
|
|
|
MOs are now **Natural**
|
|
|
|
Eigenvalues
|
|
-----------
|
|
|
|
======== ================ ================
|
|
MO Eigenvalue Cumulative
|
|
======== ================ ================
|
|
1 2.0000000000 2.0000000000
|
|
2 2.0000000000 4.0000000000
|
|
3 2.0000000000 6.0000000000
|
|
4 2.0000000000 8.0000000000
|
|
5 1.9835751062 9.9835751062
|
|
6 1.9795933745 11.9631684807
|
|
7 1.9778166890 13.9409851698
|
|
8 1.9754212611 15.9164064309
|
|
9 1.9735338939 17.8899403248
|
|
10 1.9667326970 19.8566730219
|
|
11 1.9662575279 21.8229305497
|
|
12 1.9636424722 23.7865730220
|
|
13 1.9395560847 25.7261291067
|
|
14 1.9342119646 27.6603410712
|
|
15 0.0489788117 27.7093198829
|
|
16 0.0419833836 27.7513032665
|
|
17 0.0210269541 27.7723302206
|
|
18 0.0175613420 27.7898915626
|
|
19 0.0165293116 27.8064208742
|
|
20 0.0161682740 27.8225891481
|
|
21 0.0143961758 27.8369853240
|
|
22 0.0123702550 27.8493555789
|
|
23 0.0118748620 27.8612304409
|
|
24 0.0097118925 27.8709423334
|
|
25 0.0090745097 27.8800168431
|
|
26 0.0076840490 27.8877008921
|
|
27 0.0073945793 27.8950954714
|
|
28 0.0073318823 27.9024273537
|
|
29 0.0071047336 27.9095320873
|
|
30 0.0068169881 27.9163490754
|
|
31 0.0061357857 27.9224848611
|
|
32 0.0049567253 27.9274415864
|
|
33 0.0044416218 27.9318832082
|
|
34 0.0042366255 27.9361198337
|
|
35 0.0038628889 27.9399827226
|
|
36 0.0031706821 27.9431534048
|
|
37 0.0029590213 27.9461124261
|
|
38 0.0029488422 27.9490612683
|
|
39 0.0025652491 27.9516265174
|
|
40 0.0025115089 27.9541380263
|
|
41 0.0023226499 27.9564606762
|
|
42 0.0022603597 27.9587210358
|
|
43 0.0020727508 27.9607937867
|
|
44 0.0019918112 27.9627855979
|
|
45 0.0016058039 27.9643914018
|
|
46 0.0015506198 27.9659420215
|
|
47 0.0015128626 27.9674548841
|
|
48 0.0014234166 27.9688783007
|
|
49 0.0013649925 27.9702432932
|
|
50 0.0012522451 27.9714955383
|
|
51 0.0011307449 27.9726262832
|
|
52 0.0010834025 27.9737096857
|
|
53 0.0010376616 27.9747473473
|
|
54 0.0010090203 27.9757563676
|
|
55 0.0009789990 27.9767353666
|
|
56 0.0009418967 27.9776772633
|
|
57 0.0008815704 27.9785588336
|
|
58 0.0008522911 27.9794111248
|
|
59 0.0007361815 27.9801473063
|
|
60 0.0006430197 27.9807903259
|
|
61 0.0006335942 27.9814239202
|
|
62 0.0006275862 27.9820515063
|
|
63 0.0006184016 27.9826699079
|
|
64 0.0006171626 27.9832870705
|
|
65 0.0006084286 27.9838954991
|
|
66 0.0005683661 27.9844638652
|
|
67 0.0005629360 27.9850268012
|
|
68 0.0005584844 27.9855852855
|
|
69 0.0004488848 27.9860341704
|
|
70 0.0004419920 27.9864761623
|
|
71 0.0004103956 27.9868865579
|
|
72 0.0003899166 27.9872764745
|
|
73 0.0003761335 27.9876526081
|
|
74 0.0003690626 27.9880216706
|
|
75 0.0003486016 27.9883702722
|
|
76 0.0003412265 27.9887114987
|
|
77 0.0003367933 27.9890482920
|
|
78 0.0003217244 27.9893700164
|
|
79 0.0003135280 27.9896835445
|
|
80 0.0003038686 27.9899874130
|
|
81 0.0003036389 27.9902910519
|
|
82 0.0002643404 27.9905553923
|
|
83 0.0002421760 27.9907975683
|
|
84 0.0002411865 27.9910387548
|
|
85 0.0002400782 27.9912788330
|
|
86 0.0002345421 27.9915133751
|
|
87 0.0002341602 27.9917475353
|
|
88 0.0002305203 27.9919780556
|
|
89 0.0002293426 27.9922073983
|
|
90 0.0002253575 27.9924327558
|
|
91 0.0002207894 27.9926535452
|
|
92 0.0002133960 27.9928669412
|
|
93 0.0002035215 27.9930704627
|
|
94 0.0002025261 27.9932729888
|
|
95 0.0001982685 27.9934712573
|
|
96 0.0001839859 27.9936552432
|
|
97 0.0001819348 27.9938371780
|
|
98 0.0001798853 27.9940170633
|
|
99 0.0001774579 27.9941945212
|
|
100 0.0001538683 27.9943483895
|
|
101 0.0001432157 27.9944916052
|
|
102 0.0001394626 27.9946310678
|
|
103 0.0001374386 27.9947685064
|
|
104 0.0001362870 27.9949047934
|
|
105 0.0001234790 27.9950282723
|
|
106 0.0001162881 27.9951445604
|
|
107 0.0001083855 27.9952529459
|
|
108 0.0001047468 27.9953576927
|
|
109 0.0000995308 27.9954572235
|
|
110 0.0000961378 27.9955533613
|
|
111 0.0000930729 27.9956464343
|
|
112 0.0000928452 27.9957392795
|
|
113 0.0000919261 27.9958312056
|
|
114 0.0000895678 27.9959207734
|
|
115 0.0000894449 27.9960102183
|
|
116 0.0000839942 27.9960942125
|
|
117 0.0000836007 27.9961778132
|
|
118 0.0000800982 27.9962579114
|
|
119 0.0000777172 27.9963356286
|
|
120 0.0000762812 27.9964119098
|
|
121 0.0000737839 27.9964856937
|
|
122 0.0000732848 27.9965589785
|
|
123 0.0000726000 27.9966315786
|
|
124 0.0000693888 27.9967009674
|
|
125 0.0000686509 27.9967696182
|
|
126 0.0000685995 27.9968382177
|
|
127 0.0000669992 27.9969052169
|
|
128 0.0000664889 27.9969717058
|
|
129 0.0000620210 27.9970337268
|
|
130 0.0000617212 27.9970954480
|
|
131 0.0000609423 27.9971563903
|
|
132 0.0000602719 27.9972166622
|
|
133 0.0000584297 27.9972750919
|
|
134 0.0000579771 27.9973330689
|
|
135 0.0000567089 27.9973897779
|
|
136 0.0000554372 27.9974452150
|
|
137 0.0000537886 27.9974990036
|
|
138 0.0000529788 27.9975519823
|
|
139 0.0000515517 27.9976035340
|
|
140 0.0000495841 27.9976531182
|
|
141 0.0000484628 27.9977015810
|
|
142 0.0000483173 27.9977498983
|
|
143 0.0000451861 27.9977950844
|
|
144 0.0000450644 27.9978401489
|
|
145 0.0000437474 27.9978838963
|
|
146 0.0000437426 27.9979276388
|
|
147 0.0000434408 27.9979710796
|
|
148 0.0000427923 27.9980138719
|
|
149 0.0000413824 27.9980552543
|
|
150 0.0000407075 27.9980959618
|
|
151 0.0000395448 27.9981355066
|
|
152 0.0000388802 27.9981743868
|
|
153 0.0000374691 27.9982118559
|
|
154 0.0000371693 27.9982490252
|
|
155 0.0000367500 27.9982857752
|
|
156 0.0000361141 27.9983218893
|
|
157 0.0000354741 27.9983573634
|
|
158 0.0000353901 27.9983927535
|
|
159 0.0000350638 27.9984278173
|
|
160 0.0000332907 27.9984611080
|
|
161 0.0000331715 27.9984942796
|
|
162 0.0000331588 27.9985274384
|
|
163 0.0000331201 27.9985605585
|
|
164 0.0000313234 27.9985918819
|
|
165 0.0000307913 27.9986226731
|
|
166 0.0000295047 27.9986521778
|
|
167 0.0000283689 27.9986805468
|
|
168 0.0000280251 27.9987085719
|
|
169 0.0000270096 27.9987355815
|
|
170 0.0000269346 27.9987625161
|
|
171 0.0000267646 27.9987892807
|
|
172 0.0000264948 27.9988157756
|
|
173 0.0000254276 27.9988412032
|
|
174 0.0000251601 27.9988663632
|
|
175 0.0000247347 27.9988910979
|
|
176 0.0000243122 27.9989154101
|
|
177 0.0000239987 27.9989394088
|
|
178 0.0000239398 27.9989633487
|
|
179 0.0000238581 27.9989872067
|
|
180 0.0000233262 27.9990105329
|
|
181 0.0000228027 27.9990333356
|
|
182 0.0000226468 27.9990559824
|
|
183 0.0000215116 27.9990774940
|
|
184 0.0000209046 27.9990983986
|
|
185 0.0000208963 27.9991192948
|
|
186 0.0000202331 27.9991395280
|
|
187 0.0000200820 27.9991596100
|
|
188 0.0000200294 27.9991796394
|
|
189 0.0000197694 27.9991994088
|
|
190 0.0000197253 27.9992191341
|
|
191 0.0000191937 27.9992383278
|
|
192 0.0000191625 27.9992574903
|
|
193 0.0000191095 27.9992765998
|
|
194 0.0000185972 27.9992951970
|
|
195 0.0000173004 27.9993124974
|
|
196 0.0000171101 27.9993296074
|
|
197 0.0000170854 27.9993466928
|
|
198 0.0000166445 27.9993633373
|
|
199 0.0000163192 27.9993796565
|
|
200 0.0000156133 27.9993952698
|
|
201 0.0000147890 27.9994100588
|
|
202 0.0000146327 27.9994246915
|
|
203 0.0000143460 27.9994390376
|
|
204 0.0000141920 27.9994532295
|
|
205 0.0000139649 27.9994671944
|
|
206 0.0000139085 27.9994811029
|
|
207 0.0000136080 27.9994947109
|
|
208 0.0000135221 27.9995082330
|
|
209 0.0000132218 27.9995214547
|
|
210 0.0000130334 27.9995344881
|
|
211 0.0000130069 27.9995474950
|
|
212 0.0000127242 27.9995602192
|
|
213 0.0000126645 27.9995728836
|
|
214 0.0000121853 27.9995850690
|
|
215 0.0000120231 27.9995970920
|
|
216 0.0000118467 27.9996089387
|
|
217 0.0000117924 27.9996207312
|
|
218 0.0000113083 27.9996320394
|
|
219 0.0000110877 27.9996431271
|
|
220 0.0000107940 27.9996539212
|
|
221 0.0000103949 27.9996643161
|
|
222 0.0000102618 27.9996745778
|
|
223 0.0000100738 27.9996846516
|
|
224 0.0000099911 27.9996946426
|
|
225 0.0000098908 27.9997045334
|
|
226 0.0000098444 27.9997143778
|
|
227 0.0000096842 27.9997240620
|
|
228 0.0000093899 27.9997334520
|
|
229 0.0000092187 27.9997426707
|
|
230 0.0000091439 27.9997518146
|
|
231 0.0000090280 27.9997608426
|
|
232 0.0000089562 27.9997697988
|
|
233 0.0000089488 27.9997787476
|
|
234 0.0000086983 27.9997874459
|
|
235 0.0000085903 27.9997960362
|
|
236 0.0000085295 27.9998045657
|
|
237 0.0000084733 27.9998130390
|
|
238 0.0000084472 27.9998214862
|
|
239 0.0000081337 27.9998296199
|
|
240 0.0000080280 27.9998376480
|
|
241 0.0000077368 27.9998453848
|
|
242 0.0000072405 27.9998526253
|
|
243 0.0000071066 27.9998597319
|
|
244 0.0000070957 27.9998668276
|
|
245 0.0000069490 27.9998737766
|
|
246 0.0000067283 27.9998805049
|
|
247 0.0000065872 27.9998870921
|
|
248 0.0000065383 27.9998936305
|
|
249 0.0000065018 27.9999001322
|
|
250 0.0000063160 27.9999064483
|
|
251 0.0000061262 27.9999125744
|
|
252 0.0000059061 27.9999184805
|
|
253 0.0000053614 27.9999238419
|
|
254 0.0000053230 27.9999291649
|
|
255 0.0000050103 27.9999341752
|
|
256 0.0000048492 27.9999390243
|
|
257 0.0000047828 27.9999438072
|
|
258 0.0000047820 27.9999485892
|
|
259 0.0000043772 27.9999529664
|
|
260 0.0000043587 27.9999573251
|
|
261 0.0000041102 27.9999614352
|
|
262 0.0000040632 27.9999654984
|
|
263 0.0000039513 27.9999694497
|
|
264 0.0000037355 27.9999731852
|
|
265 0.0000032674 27.9999764526
|
|
266 0.0000027602 27.9999792128
|
|
267 0.0000026280 27.9999818408
|
|
268 0.0000025234 27.9999843641
|
|
269 0.0000025219 27.9999868860
|
|
270 0.0000022084 27.9999890944
|
|
271 0.0000021551 27.9999912495
|
|
272 0.0000018815 27.9999931310
|
|
273 0.0000018762 27.9999950072
|
|
274 0.0000017883 27.9999967955
|
|
275 0.0000016736 27.9999984691
|
|
276 0.0000015309 28.0000000000
|
|
======== ================ ================
|
|
|
|
|
|
.. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 561.598754 s ] [ CPU TIME: 18056.146825 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: ao_md5 ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 7.352962 GB ] [ VIRT MEM : 12.451080 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 561.599621 s ] [ CPU TIME: 18056.209194 s ] <<<<< ..
|
|
|
|
* Saved determinants 1
|
|
Wall time: 0:09:28
|
|
|